646497-36-1
1-[[3-(4-CHLOROPHENYL)-1,2,4-OXADIAZOL-5-YL]METHYL]-1-(4-CYANOBENZYL)HEXAHYDROPYRIDINIUM BROMIDE
Name1-[[3-(4-CHLOROPHENYL)-1,2,4-OXADIAZOL-5-YL]METHYL]-1-(4-CYANOBENZYL)HEXAHYDROPYRIDINIUM BROMIDE
pro_formulaC22 H22 Cl N4 O . Br
1Identification
【Name】
1-[[3-(4-CHLOROPHENYL)-1,2,4-OXADIAZOL-5-YL]METHYL]-1-(4-CYANOBENZYL)HEXAHYDROPYRIDINIUM BROMIDE
【CAS】
【MDL】
MFCD00206156
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C22 H22 Cl N4 O . Br
【pro_molWeight】
473.8
【Inchi】
InChI=1S/C22H22ClN4O.BrH/c23-20-10-8-19(9-11-20)22-25-21(28-26-22)16-27(12-2-1-3-13-27)15-18-6-4-17(14-24)5-7-18;/h4-11H,1-3,12-13,15-16H2;1H/q+1;/p-1
【InChIKey】
InChIKey=JGHBOWYUZXUHSR-UHFFFAOYSA-M
【SMILES】
c1cc(ccc1C[N+]2(CCCCC2)Cc3nc(no3)c4ccc(cc4)Cl)C#N.[Br-]
【MOL File】
1-[[3-(4-CHLOROPHENY….mol
2ChemicalProperties
【ComputedProperties】
pro_donors:0
pro_acceptors:5
XLogP3:2.0
Bulk/Fine:F
3MaterialMSDS
4CMLFile
1-[[3-(4-CHLOROPHENYL)-1,2,4-OXADIAZOL-5-YL]METHYL]-1-(4-CYANOBENZYL)HEXAHYDROPYRIDINIUM BROMIDE.cml